CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13265_p0 (10994)

Formula C₃₀H₄₄N₂O₁₀

MW 592.69

InChIKey KRQAMFQCSAJCRH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 87

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.99

logP 3.3958

PSA 114.46

MR 156.529

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.52648

PM7_Total_Energy_ev -7601.37081

PM7_Electronic_Energy_ev -86321.81958

PM7_Dipole_Debye 2.82772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 511.05

PM7_COSMO_Volue_cubic_ang 761.88

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 2.662392028627838

OPENEYE_Name 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate

SMILES c1c(cc(c(c1OC)OC)OC)C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(c(c(c2)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)OCCCN(CCN(CCCOC(=O)c1cc(OC)c(c(c1)OC)OC)C)C

InChI 1/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3

InChI_3D 1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3

AuxInfo 1/0/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,31,32,33,34,35,36,37,38,39,40,41,42/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28)(29,30)(31,32)(33,34)(35,36,37,38)(39,40)(41,42)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;;;;;;;;;;;s23;s24;;s27;s23;s24;s15s25s27;s16s26s28;d13;d14;s7s17;s8s18;s9s19;s10s20;s11s21;s12s22;s13s29;s14s30;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-.8675,.4975,0;.8675,.4975,0;.5334,-8.9985,0;.5334,-10.7335,0;;.0359,-9.866,0;-.8675,1.5027,0;.8675,1.5027,0;1.5386,-8.9985,0;1.5386,-10.7335,0;0,2.0104,0;2.0463,-9.866,0;0,-1,0;-.9641,-9.866,0;0,-6,0;-4.3301,-6.5,0;-2.5995,1.4976,0;1.7379,3.0001,0;1.5335,-7.2665,0;3.036,-11.604,0;-.866,3.5104,0;3.5463,-9,0;-.866,-3.5,0;-3.4641,-9,0;-.866,-4.5,0;-3.4641,-8,0;-1.732,-6,0;-2.5981,-6.5,0;-.866,-2.5,0;-2.4641,-9,0;-.866,-5.5,0;-3.4641,-7,0;.866,-1.5,0;-1.4641,-10.732,0;-1.735,2.0001,0;1.735,2.0001,0;2.036,-8.131,0;2.036,-11.601,0;0,3.0104,0;3.0463,-9.866,0;-.866,-1.5,0;-1.4641,-9,0;-1.3001,.2469,0;1.3001,.2469,0;.2828,-8.5659,0;.2828,-11.1662,0;-.25,-6.433,0;.25,-5.567,0;.433,-6.25,0;-4.0801,-6.067,0;-4.5801,-6.933,0;-4.7631,-6.25,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;1.9658,-7.0152,0;1.1012,-7.5178,0;1.2822,-6.8342,0;3.0375,-11.104,0;3.0346,-12.104,0;3.536,-11.6054,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.1133,-8.75,0;3.9793,-9.25,0;3.7963,-8.567,0;-.366,-3.5,0;-1.366,-3.5,0;-3.4641,-9.5,0;-3.9641,-9,0;-1.366,-4.5,0;-.366,-4.5,0;-2.9641,-8,0;-3.9641,-8,0;-1.482,-6.433,0;-1.982,-5.567,0;-2.8481,-6.067,0;-2.3481,-6.933,0;-.366,-2.5,0;-1.366,-2.5,0;-2.4641,-9.5,0;-2.4641,-8.5,0;

Duplicates DB13265_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13265_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13265_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13265_p0.sdf

Formula	C₃₀H₄₄N₂O₁₀
MW	592.69
InChIKey	KRQAMFQCSAJCRH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	87
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.99
logP	3.3958
PSA	114.46
MR	156.529
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.52648
PM7_Total_Energy_ev	-7601.37081
PM7_Electronic_Energy_ev	-86321.81958
PM7_Dipole_Debye	2.82772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	511.05
PM7_COSMO_Volue_cubic_ang	761.88
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	2.662392028627838
OPENEYE_Name	3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)OCCCN(CCN(CCCOC(=O)c1cc(OC)c(c(c1)OC)OC)C)C
InChI	1/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3
InChI_3D	1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3
AuxInfo	1/0/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,31,32,33,34,35,36,37,38,39,40,41,42/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28)(29,30)(31,32)(33,34)(35,36,37,38)(39,40)(41,42)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;;;;;;;;;;;s23;s24;;s27;s23;s24;s15s25s27;s16s26s28;d13;d14;s7s17;s8s18;s9s19;s10s20;s11s21;s12s22;s13s29;s14s30;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-.8675,.4975,0;.8675,.4975,0;.5334,-8.9985,0;.5334,-10.7335,0;;.0359,-9.866,0;-.8675,1.5027,0;.8675,1.5027,0;1.5386,-8.9985,0;1.5386,-10.7335,0;0,2.0104,0;2.0463,-9.866,0;0,-1,0;-.9641,-9.866,0;0,-6,0;-4.3301,-6.5,0;-2.5995,1.4976,0;1.7379,3.0001,0;1.5335,-7.2665,0;3.036,-11.604,0;-.866,3.5104,0;3.5463,-9,0;-.866,-3.5,0;-3.4641,-9,0;-.866,-4.5,0;-3.4641,-8,0;-1.732,-6,0;-2.5981,-6.5,0;-.866,-2.5,0;-2.4641,-9,0;-.866,-5.5,0;-3.4641,-7,0;.866,-1.5,0;-1.4641,-10.732,0;-1.735,2.0001,0;1.735,2.0001,0;2.036,-8.131,0;2.036,-11.601,0;0,3.0104,0;3.0463,-9.866,0;-.866,-1.5,0;-1.4641,-9,0;-1.3001,.2469,0;1.3001,.2469,0;.2828,-8.5659,0;.2828,-11.1662,0;-.25,-6.433,0;.25,-5.567,0;.433,-6.25,0;-4.0801,-6.067,0;-4.5801,-6.933,0;-4.7631,-6.25,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;1.9658,-7.0152,0;1.1012,-7.5178,0;1.2822,-6.8342,0;3.0375,-11.104,0;3.0346,-12.104,0;3.536,-11.6054,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.1133,-8.75,0;3.9793,-9.25,0;3.7963,-8.567,0;-.366,-3.5,0;-1.366,-3.5,0;-3.4641,-9.5,0;-3.9641,-9,0;-1.366,-4.5,0;-.366,-4.5,0;-2.9641,-8,0;-3.9641,-8,0;-1.482,-6.433,0;-1.982,-5.567,0;-2.8481,-6.067,0;-2.3481,-6.933,0;-.366,-2.5,0;-1.366,-2.5,0;-2.4641,-9.5,0;-2.4641,-8.5,0;
Duplicates	DB13265_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13265_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13265_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13265_p0.sdf